4-[(4'-methylthio-1,1'-biphenyl)-4-yl]-2,4-dioxo-1-butanoic acid | 83085-96-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-[(4'-methylthio-1,1'-biphenyl)-4-yl]-2,4-dioxo-1-butanoic acid
• 英文别名: 4-[4-(4-Methylsulfanylphenyl)phenyl]-2,4-dioxobutanoic acid
• CAS: 83085-96-5
• 化学式: C₁₇H₁₄O₄S
• 分子量: 314.362
• InChiKey: SNQDRDUYKGMWAL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  96.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-[4-(4-羟基苯基)苯基]乙酮 在 sodium hydroxide 、 sodium methylate 、 sodium hydride 作用下， 以 1,4-二氧六环 、 乙醇 、 苯 为溶剂， 反应 7.5h， 生成 4-[(4'-methylthio-1,1'-biphenyl)-4-yl]-2,4-dioxo-1-butanoic acid
  参考文献：
  名称：

  Inhibitors of glycolic acid oxidase. 4-Substituted-2,4-dioxobutanoic acid derivatives

  摘要：

  Fourteen new 4-substituted 2,4-dioxobutanoic acids have been synthesized. These compounds, all of which contain lipophilic 4-substituents, are potent inhibitors in vitro of porcine liver glycolic acid oxidase. The I50 value of the two most potent representatives, 4-(4'-bromo[1,1'-biphenyl]-4-yl)-2, 4-dioxobutanoic acid (8) and 4-[4'-[[(3,4-dihydro-3-hydroxy-2H-1, 5-benzodioxepin-3-yl)methyl]thio][1,1'-biphenyl]-4-yl]-2, 4-dioxobutanoic acid (13) is 6 X 10(-8)M.

  DOI：

  10.1021/jm00362a020

文献信息

• ROONEY, C. S.;WILLIAMS, H. W. R.;CRAGOE, E. J. ,, JR;PATCHETT, A. A.
  作者：ROONEY, C. S.、WILLIAMS, H. W. R.、CRAGOE, E. J. ,, JR、PATCHETT, A. A.

  DOI：——

  日期：——
• US4337258A
  申请人：——

  公开号：US4337258A

  公开（公告）日：1982-06-29
• US4423063A
  申请人：——

  公开号：US4423063A

  公开（公告）日：1983-12-27
• Inhibitors of glycolic acid oxidase. 4-Substituted-2,4-dioxobutanoic acid derivatives
  作者：H. W. R. Williams、E. Eichler、W. C. Randall、C. S. Rooney、E. J. Cragoe、K. B. Streeter、H. Schwam、S. R. Michelson、A. A. Patchett、D. Taub

  DOI：10.1021/jm00362a020

  日期：1983.8

  Fourteen new 4-substituted 2,4-dioxobutanoic acids have been synthesized. These compounds, all of which contain lipophilic 4-substituents, are potent inhibitors in vitro of porcine liver glycolic acid oxidase. The I50 value of the two most potent representatives, 4-(4'-bromo[1,1'-biphenyl]-4-yl)-2, 4-dioxobutanoic acid (8) and 4-[4'-[[(3,4-dihydro-3-hydroxy-2H-1, 5-benzodioxepin-3-yl)methyl]thio][1,1'-biphenyl]-4-yl]-2, 4-dioxobutanoic acid (13) is 6 X 10(-8)M.